bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride

C20H43ClN2O4 — CID 143112530

IUPACbis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride
SMILESCCC[C@@H](C)[C@@H](C)[C@H](N)CC(=O)O.CCC[C@@H](C)[C@@H](C)[C@H](N)CC(=O)O.Cl
InChIInChI=1S/2C10H21NO2.ClH/c2*1-4-5-7(2)8(3)9(11)6-10(12)13;/h2*7-9H,4-6,11H2,1-3H3,(H,12,13);1H/t2*7-,8-,9-;/m11./s1
InChIKeyHJGFOYUCCBAGEN-LRKVCHSMSA-N
MW411.03 g/mol
LogP4.14
Rot. Bonds12

About bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride

bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride (PubChem CID 143112530) has the molecular formula C20H43ClN2O4 and a molecular weight of 411.03 g/mol. Its IUPAC name is bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride.

Molecular Properties

Compound Namebis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride
PubChem CID143112530
Molecular FormulaC20H43ClN2O4
Molecular Weight411.03 g/mol
Exact Mass410.29
IUPAC Namebis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride
SMILESCCC[C@@H](C)[C@@H](C)[C@H](N)CC(=O)O.CCC[C@@H](C)[C@@H](C)[C@H](N)CC(=O)O.Cl
InChIInChI=1S/2C10H21NO2.ClH/c2*1-4-5-7(2)8(3)9(11)6-10(12)13;/h2*7-9H,4-6,11H2,1-3H3,(H,12,13);1H/t2*7-,8-,9-;/m11./s1
InChIKeyHJGFOYUCCBAGEN-LRKVCHSMSA-N
XLogP4.14
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.03
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4,5,7-trimethyloctanoic acid
CID 11435610
3-amino-5-ethyl-4-methylheptanoic acid
CID 11735605
3-amino-6-ethyl-4-methylnonanoic acid
CID 11390279
3-amino-4,5,6-trimethylheptanoic acid
CID 11367460
(3R,4R,5R)-4,5-dimethyloctan-3-amine
CID 151288694
3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid
CID 87609462
(3S,4S)-4-amino-3-hydroxyheptanoic acid
CID 14753776
(3S,5R)-3-amino-5-methyloctanoic acid;hydrochloride
CID 11701275
azane;3,4-diaminopentanoic acid
CID 173404371
(3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid
CID 87609290
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505
(3S)-3-amino-4-ethylhexanoic acid
CID 738112

Frequently Asked Questions

What is the IUPAC name of bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride?
The IUPAC name of bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride (CID 143112530) is bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride.
What is the SMILES notation for bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride?
The canonical SMILES for bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride is CCC[C@@H](C)[C@@H](C)[C@H](N)CC(=O)O.CCC[C@@H](C)[C@@H](C)[C@H](N)CC(=O)O.Cl.
What is the InChIKey of bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride?
The InChIKey is HJGFOYUCCBAGEN-LRKVCHSMSA-N. The full InChI is InChI=1S/2C10H21NO2.ClH/c2*1-4-5-7(2)8(3)9(11)6-10(12)13;/h2*7-9H,4-6,11H2,1-3H3,(H,12,13);1H/t2*7-,8-,9-;/m11./s1.
What are the key properties of bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride?
bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride has a molecular weight of 411.03 g/mol, XLogP of 4.14, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride is sourced from PubChem (CID 143112530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).